1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea

C28H28Cl2F3N3O2 — CID 20779424

IUPAC1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea
SMILESCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C28H28Cl2F3N3O2/c1-2-36-12-10-27(11-13-36,18-34-26(37)35-24-16-22(29)15-23(30)17-24)21-8-6-19(7-9-21)20-4-3-5-25(14-20)38-28(31,32)33/h3-9,14-17H,2,10-13,18H2,1H3,(H2,34,35,37)
InChIKeyIAUKSMZRAKLNNT-UHFFFAOYSA-N
MW566.45 g/mol
LogP7.73
Rot. Bonds7

About 1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea

1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea (PubChem CID 20779424) has the molecular formula C28H28Cl2F3N3O2 and a molecular weight of 566.45 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea
PubChem CID20779424
Molecular FormulaC28H28Cl2F3N3O2
Molecular Weight566.45 g/mol
Exact Mass565.15
IUPAC Name1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea
SMILESCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C28H28Cl2F3N3O2/c1-2-36-12-10-27(11-13-36,18-34-26(37)35-24-16-22(29)15-23(30)17-24)21-8-6-19(7-9-21)20-4-3-5-25(14-20)38-28(31,32)33/h3-9,14-17H,2,10-13,18H2,1H3,(H2,34,35,37)
InChIKeyIAUKSMZRAKLNNT-UHFFFAOYSA-N
XLogP7.73
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.45
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea with MolForge

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Related Compounds

N-(3-chloro-4-fluoro-phenyl)-2-[1-cyclopentyl-4-(3''-trifluoromethoxy-biphenyl-4-yl)-piperidin-4-ylamino]-acetamide
CID 10129135
1-[4-(Cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 10210351
N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl]amino]acetamide
CID 10218194
N''-(3-chloro-4-fluorophenyl)-N-[3-(4-methyl-1-piperazinyl)-propyl]-N-[trans-5-[3-(trifluoromethoxy)phenyl]bicyclo[3.1.0]-hex-2-yl]urea
CID 11692643
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-3-(3,5-dichloro-phenyl)-urea
CID 44387847
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(2-methoxy-phenyl)-ethyl]-3-(3,5-dichloro-phenyl)-urea
CID 44401155
US10647665, Example 1-8
CID 138583938
1-[5,5-Bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 162652683
US10265310, Example 9
CID 145866697
US10265310, Example 14
CID 145866700
1-(1-Cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea
CID 11238695
1-(3-Chlorophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514737

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea (CID 20779424) is 1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea is CCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea?
The InChIKey is IAUKSMZRAKLNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F3N3O2/c1-2-36-12-10-27(11-13-36,18-34-26(37)35-24-16-22(29)15-23(30)17-24)21-8-6-19(7-9-21)20-4-3-5-25(14-20)38-28(31,32)33/h3-9,14-17H,2,10-13,18H2,1H3,(H2,34,35,37).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea?
1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea has a molecular weight of 566.45 g/mol, XLogP of 7.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[[1-ethyl-4-[4-[3-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 20779424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).